Changeset 2311 for trunk

Timestamp:

Jun 7, 2016 2:30:49 PM (9 years ago)

Author:

vondreele

Message:

add tracking of 5 user selected reflection phases during charge flipping. Could be instructive...

Location:

trunk

Files:

• GSASIImath.py (modified) (5 diffs)
• GSASIIphsGUI.py (modified) (4 diffs)
• GSASIIplot.py (modified) (3 diffs)

trunk/GSASIImath.py ¶

@@ -2788 +2788 @@
                 Ehkl[h,k,l] = E*phasem
 #    Ehkl[Hmax] = 0.00001           #this to preserve F[0,0,0]
+    testHKL = np.array(flipData['testHKL'])+Hmax
     CEhkl = copy.copy(Ehkl)
     MEhkl = ma.array(Ehkl,mask=(Ehkl==0.0))
@@ -2794 +2795 @@
     Ncyc = 0
     old = np.seterr(all='raise')
+    twophases = []
     while True:        
         CErho = np.real(fft.fftn(fft.fftshift(CEhkl)))*(1.+0j)
@@ -2802 +2804 @@
         CFhkl = np.where(CFhkl,CFhkl,1.0)           #avoid divide by zero
         phase = CFhkl/np.absolute(CFhkl)
+        twophases.append([np.angle(phase[h,k,l]) for h,k,l in testHKL])
         CEhkl = np.absolute(Ehkl)*phase
         Ncyc += 1
@@ -2823 +2826 @@
     mapData['minmax'] = [np.max(mapData['rho']),np.min(mapData['rho'])]
     mapData['Type'] = reflDict['Type']
-    return mapData
+    return mapData,twophases
     
 def findSSOffset(SGData,SSGData,A,Fhklm):    
@@ -3114 +3117 @@
         incre = np.array(rho.shape,dtype=np.float)
         step = max(1.0,1./res)+1
-        steps = np.array(3*[step,])
+        steps = np.array((3*[step,]),dtype='int32')
     except KeyError:
         print '**** ERROR - Fourier map not defined'

trunk/GSASIIphsGUI.py ¶

@@ -203 +203 @@
         if 'Flip' not in generalData:
             generalData['Flip'] = {'RefList':'','Resolution':0.5,'Norm element':'None',
-                'k-factor':0.1,'k-Max':20.}
+                'k-factor':0.1,'k-Max':20.,}
+        if 'testHKL' not in generalData['Flip']:
+            generalData['Flip']['testHKL'] = [[0,0,2],[2,0,0],[1,1,1],[0,2,0],[1,2,3]]
         if 'doPawley' not in generalData:
             generalData['doPawley'] = False
@@ -937 +939 @@
                     pass
                 kMax.SetValue("%.1f"%(Flip['k-Max']))          #reset in case of error
+                
+            def OnTestHKL(event):
+                Obj = event.GetEventObject()
+                name = Obj.GetName()
+                try:
+                    vals = Obj.GetValue().split()
+                    id = int(name.split('hkl')[1])
+                    HKL = [int(val) for val in vals]
+                    Flip['testHKL'][id] = HKL
+                except ValueError:
+                    HKL = Flip['testHKL'][id]
+                Obj.SetValue('%3d %3d %3d'%(HKL[0],HKL[1],HKL[2]))
 
             refsList = data['Histograms'].keys()
@@ -971 +985 @@
             line2Sizer.Add(kMax,0,WACV)
             flipSizer.Add(line2Sizer,0,WACV)
+            line3Sizer = wx.BoxSizer(wx.HORIZONTAL)
+            line3Sizer.Add(wx.StaticText(General,label=' Test HKLs:'),0,WACV)
+            if len(Flip['testHKL']) < 5:
+                Flip['testHKL'] += [[1,1,1],[0,2,0],[1,2,3]]
+            HKL = Flip['testHKL']
+            for ih,hkl in enumerate(Flip['testHKL']):                
+                hkl = wx.TextCtrl(General,value='%3d %3d %3d'%(HKL[ih][0],HKL[ih][1],HKL[ih][2]),
+                    style=wx.TE_PROCESS_ENTER,name='hkl%d'%(ih))
+                hkl.Bind(wx.EVT_TEXT_ENTER,OnTestHKL)        
+                hkl.Bind(wx.EVT_KILL_FOCUS,OnTestHKL)
+                line3Sizer.Add(hkl,0,WACV)
+            flipSizer.Add(line3Sizer)
             return flipSizer
             
@@ -7201 +7227 @@
         screenSize = wx.ClientDisplayRect()
         Size = pgbar.GetSize()
+        testNames = ['%3d%3d%3d'%(h,k,l) for h,k,l in flipData['testHKL']]
         if 50 < Size[0] < 500: # sanity check on size, since this fails w/Win & wx3.0
             pgbar.SetSize((int(Size[0]*1.2),Size[1])) # increase size a bit along x
             pgbar.SetPosition(wx.Point(screenSize[2]-Size[0]-305,screenSize[1]+5))
         try:
-            mapData.update(G2mth.ChargeFlip(data,ReflData,pgbar))
+            result = G2mth.ChargeFlip(data,ReflData,pgbar)
+            mapData.update(result[0])
+            X = range(len(result[1]))
+            Y = 180.*np.array(result[1]).T/np.pi
+            XY = [[X,y] for y in Y]
+            G2plt.PlotXY(G2frame,XY,labelX='charge flip cycle',labelY='phase, deg',newPlot=True,
+                Title='Test HKL phases',lines=True,names=testNames)
         finally:
             pgbar.Destroy()

trunk/GSASIIplot.py ¶

@@ -2430 +2430 @@
             
 def PlotXY(G2frame,XY,XY2=None,labelX=None,labelY=None,newPlot=False,
-    Title='',lines=False,names=[]):
+    Title='',lines=False,names=[],names2=[]):
     '''simple plot of xy data, used for diagnostic purposes
     '''
@@ -2480 +2480 @@
         Page.Offset = [0,0]
     
-    if len(XY2) > 1:
+    if XY2 and len(XY2) > 1:
         Page.Choice = (' key press','l: offset left','r: offset right','d: offset down',
             'u: offset up','o: reset offset',)
@@ -2505 +2505 @@
         Ymax = max(Ymax,max(Y))
         if lines:
-            Plot.plot(X,Y,colors[ixy%6],picker=False)
+            if len(names):
+                Plot.plot(X,Y,colors[ixy%6],picker=False,label=names[ixy])
+            else:
+                Plot.plot(X,Y,colors[ixy%6],picker=False)
         else:
             Plot.plot(X,Y,colors[ixy%6]+'+',picker=False)
-    if len(XY2):
+    if XY2 and len(XY2):
         for ixy,xy in enumerate(XY2):
             X,Y = XY2[ixy]
             dX = Page.Offset[0]*(ixy+1)*Xmax/500.
             dY = Page.Offset[1]*(ixy+1)*Ymax/100.
-            if len(names):
-                Plot.plot(X+dX,Y+dY,colors[ixy%6],picker=False,label=names[ixy])
+            if len(names2):
+                Plot.plot(X+dX,Y+dY,colors[ixy%6],picker=False,label=names2[ixy])
             else:
                 Plot.plot(X+dX,Y+dY,colors[ixy%6],picker=False)